1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine

C16H15BrF3N3S2 — CID 18752089

IUPAC1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)c2cc(SC(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H15BrF3N3S2/c1-23(15(21)22-10-4-3-5-11(8-10)24-2)14-9-12(6-7-13(14)17)25-16(18,19)20/h3-9H,1-2H3,(H2,21,22)
InChIKeyTZNCNYDAMCIDTL-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.87
Rot. Bonds4

About 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine

1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine (PubChem CID 18752089) has the molecular formula C16H15BrF3N3S2 and a molecular weight of 450.35 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine
PubChem CID18752089
Molecular FormulaC16H15BrF3N3S2
Molecular Weight450.35 g/mol
Exact Mass448.98
IUPAC Name1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine
SMILESCSc1cccc(/N=C(\N)N(C)c2cc(SC(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H15BrF3N3S2/c1-23(15(21)22-10-4-3-5-11(8-10)24-2)14-9-12(6-7-13(14)17)25-16(18,19)20/h3-9H,1-2H3,(H2,21,22)
InChIKeyTZNCNYDAMCIDTL-UHFFFAOYSA-N
XLogP5.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine (CID 18752089) is 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine is CSc1cccc(/N=C(\N)N(C)c2cc(SC(F)(F)F)ccc2Br)c1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
The InChIKey is TZNCNYDAMCIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3S2/c1-23(15(21)22-10-4-3-5-11(8-10)24-2)14-9-12(6-7-13(14)17)25-16(18,19)20/h3-9H,1-2H3,(H2,21,22).
What are the key properties of 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine?
1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine has a molecular weight of 450.35 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethylsulfanyl)phenyl]-1-methyl-2-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 18752089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).